N-butyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 505035
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c12n(c(CC(=O)N(Cc3sc(cc3)C)CCCC)cn1)cccc2C
• Canonical SMILES: CCCCN(C(=O)Cc1cnc2n1cccc2C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H25N3OS/c1-4-5-10-22(14-18-9-8-16(3)25-18)19(24)12-17-13-21-20-15(2)7-6-11-23(17)20/h6-9,11,13H,4-5,10,12,14H2,1-3H3
• InChIKey: QXJWJIDPXWTDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-butyl-2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-butyl-2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2839715
• LogD (pH = 7.4): 4.026948
• Log P: 4.078244
• 摩尔折射率: 104.2107 cm^3
• 极化性: 39.1492 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.16
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 7